In search of metal for construction of metal – ferulic acid nanocomposite structure by in silico method

Nanoparticle and drug molecule interaction study has become a very important topic for research which can open various avenues for several biomedical fields. Here we tried to formulate a model nanoparticle structure in silico using Avogadro soft ware in several ways. We went up to nine atoms of metals (Zinc, Cadmium and Copper) along with six Boron atoms for the construction of the nanoparticle model structure. We hypothesize that it would be energetically more favourable if Boron atoms get inserted in between the metal atoms during their bond formation rather than metals interacted amongst them directly and Boron atoms are attached at the corner. We also tagged ferulic acid to all three computationally formulated nanoparticles and observed their energy levels. It was found that Zinc and Cadmium are the better choice for synthesizing nanocomposite with ferulic acid rather than Copper.